| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4638502
Max Phase: Preclinical
Molecular Formula: C29H33N7O2
Molecular Weight: 511.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
Standard InChI: InChI=1S/C29H33N7O2/c1-29(2,3)35-26(37)18-38-23-7-5-6-20(14-23)27-33-25-12-13-36(4)17-24(25)28(34-27)32-22-10-8-19(9-11-22)21-15-30-31-16-21/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,30,31)(H,35,37)(H,32,33,34)
Standard InChI Key: JRQYXWVDIBVRHN-UHFFFAOYSA-N
Associated Targets(Human)
Glucose transporter 14755 Activities
Solute carrier family 2, facilitated glucose transporter member 3 465 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 511.63 | Molecular Weight (Monoisotopic): 511.2696 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 6.94 | CX LogP: 4.01 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.60 |
References
| 1. Liu KG, Kim JI, Olszewski K, Barsotti AM, Morris K, Lamarque C, Yu X, Gaffney J, Feng XJ, Patel JP, Poyurovsky MV.. (2020) Discovery and Optimization of Glucose Uptake Inhibitors., 63 (10): [PMID:32282207] [10.1021/acs.jmedchem.9b02153] |
Source
Source(1):